EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:132372 - triptocallic acid C

ChEBI IDCHEBI:132372
ChEBI Nametriptocallic acid C
Stars
DefinitionA hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum.
Last Modified25 October 2016
Submitterliuqingping
DownloadsMolfile
FormulaC30H48O4
Net Charge0
Average Mass472.710
Monoisotopic Mass472.35526
SMILES[H][C@]12C[C@H]3O[C@]34C(C)(C)[C@@H](O)CC[C@@]4([H])[C@]1(C)CC[C@@]1(C)[C@]3([H])C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1
InChIKeyICXWWEDNOSYVIP-FOACAYPJSA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696) - Article (Phytochem., 49, (1998), 1821)
Tripterygium hypoglaucum (ncbitaxon:205465) - Article (Phytochem., 53, (2000), 715)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
triptocallic acid C (CHEBI:132372) has role plant metabolite (CHEBI:76924)
triptocallic acid C (CHEBI:132372) is a epoxy monocarboxylic acid (CHEBI:23931)
triptocallic acid C (CHEBI:132372) is a hexacyclic triterpenoid (CHEBI:70994)
triptocallic acid C (CHEBI:132372) is a hydroxy monocarboxylic acid (CHEBI:35868)
IUPAC Name 
(3R,4aR,4bS,6aR,6bS,9S,10aR,11aR,12aS,12bR,14aS)-9-hydroxy-3,4b,6a,10,10,12b,14a-heptamethylicosahydro-2H-piceno[4a,5-b]oxirene-3-carboxylic acid
Synonym  Source
(+)-Triptocallic acid CKNApSAcK
Manual XrefsDatabases
C00037952KNApSAcK
Registry NumbersSources
Reaxys:8527236Reaxys
CAS:201534-08-9KNApSAcK